benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate

C66H78N10O16 — CID 71591644

IUPACbenzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate
SMILESCOc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1
InChIInChI=1S/C66H78N10O16/c1-43(77)69-49-27-31-57(87-3)53(39-49)61(81)73-75-63(83)55(21-11-13-33-67-65(85)91-41-45-17-7-5-8-18-45)71-59(79)23-15-35-89-51-29-25-47-26-30-52(38-48(47)37-51)90-36-16-24-60(80)72-56(22-12-14-34-68-66(86)92-42-46-19-9-6-10-20-46)64(84)76-74-62(82)54-40-50(70-44(2)78)28-32-58(54)88-4/h5-10,17-20,25-32,37-40,55-56H,11-16,21-24,33-36,41-42H2,1-4H3,(H,67,85)(H,68,86)(H,69,77)(H,70,78)(H,71,79)(H,72,80)(H,73,81)(H,74,82)(H,75,83)(H,76,84)/t55-,56+
InChIKeyRQDDMVXUNUHTBW-OEODTYGBSA-N
MW1267.40 g/mol
LogP7.18
Rot. Bonds34

About benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate

benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate (PubChem CID 71591644) has the molecular formula C66H78N10O16 and a molecular weight of 1267.40 g/mol. Its IUPAC name is benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate
PubChem CID71591644
Molecular FormulaC66H78N10O16
Molecular Weight1267.40 g/mol
Exact Mass1266.56
IUPAC Namebenzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate
SMILESCOc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1
InChIInChI=1S/C66H78N10O16/c1-43(77)69-49-27-31-57(87-3)53(39-49)61(81)73-75-63(83)55(21-11-13-33-67-65(85)91-41-45-17-7-5-8-18-45)71-59(79)23-15-35-89-51-29-25-47-26-30-52(38-48(47)37-51)90-36-16-24-60(80)72-56(22-12-14-34-68-66(86)92-42-46-19-9-6-10-20-46)64(84)76-74-62(82)54-40-50(70-44(2)78)28-32-58(54)88-4/h5-10,17-20,25-32,37-40,55-56H,11-16,21-24,33-36,41-42H2,1-4H3,(H,67,85)(H,68,86)(H,69,77)(H,70,78)(H,71,79)(H,72,80)(H,73,81)(H,74,82)(H,75,83)(H,76,84)/t55-,56+
InChIKeyRQDDMVXUNUHTBW-OEODTYGBSA-N
XLogP7.18
TPSA346.38 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001267.40
LogP ≤ 57.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid
CID 88957246
benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate
CID 52912181
benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate
CID 139502517
benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11844932
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate
CID 58239477
2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid
CID 58239469
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate
CID 86279149

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate (CID 71591644) is benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate is COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1.
What is the InChIKey of benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate?
The InChIKey is RQDDMVXUNUHTBW-OEODTYGBSA-N. The full InChI is InChI=1S/C66H78N10O16/c1-43(77)69-49-27-31-57(87-3)53(39-49)61(81)73-75-63(83)55(21-11-13-33-67-65(85)91-41-45-17-7-5-8-18-45)71-59(79)23-15-35-89-51-29-25-47-26-30-52(38-48(47)37-51)90-36-16-24-60(80)72-56(22-12-14-34-68-66(86)92-42-46-19-9-6-10-20-46)64(84)76-74-62(82)54-40-50(70-44(2)78)28-32-58(54)88-4/h5-10,17-20,25-32,37-40,55-56H,11-16,21-24,33-36,41-42H2,1-4H3,(H,67,85)(H,68,86)(H,69,77)(H,70,78)(H,71,79)(H,72,80)(H,73,81)(H,74,82)(H,75,83)(H,76,84)/t55-,56+.
What are the key properties of benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate?
benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate has a molecular weight of 1267.40 g/mol, XLogP of 7.18, 34 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 71591644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).